/dports/science/lammps/lammps-stable_29Sep2021/tools/ch2lmp/other/ |
H A D | mkdcd_f77.f | 16 common/real_variables/ xprd, yprd, zprd, box(2,3), local 45 common/real_variables/ xprd, yprd, zprd, box(2,3), local 89 zprd = box(2,3) - box(1,3) 120 common/real_variables/ xprd, yprd, zprd, box(2,3), local 144 xtlabc(6) = zprd 164 common/real_variables/ xprd, yprd, zprd, box(2,3), local 218 common/real_variables/ xprd, yprd, zprd, box(2,3), local 242 zprd = box(2,3) - box(1,3) 252 x(3,i) = buf(5)*zprd + box(1,3) 270 common/real_variables/ xprd, yprd, zprd, box(2,3), local [all …]
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H A D | mkdcd.f | 12 real*8 xprd,yprd,zprd,box(2,3) variable 101 zprd = box(2,3) - box(1,3) 146 xtlabc(6) = zprd 232 zprd = box(2,3) - box(1,3) 239 x(3,itag) = buf(5)*zprd + box(1,3) 316 x(3,i) = x(3,i) - zprd*(nint(x(3,i)/zprd))
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H A D | mkpdb.f | 12 real*8 xprd,yprd,zprd,box(2,3) variable 149 shiftz = shiftz + (x(3,i) + mytrue(3,i)*zprd)*mass(type(i)) 180 1 (x(3,i) + mytrue(3,i)*zprd)*mass(type(i)) 195 nboxz(i) = nint(comz(i)/zprd) 204 zz = x(3,i) + (mytrue(3,i) - nboxz(imolecule))*zprd 269 zprd = box(2,3) - box(1,3) 277 x(3,itag) = buf(5)*zprd + box(1,3)
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | atom_vec_kokkos.cpp | 74 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecKokkos_PackComm() 121 domain->xprd,domain->yprd,domain->zprd, in pack_comm_kokkos() 126 domain->xprd,domain->yprd,domain->zprd, in pack_comm_kokkos() 133 domain->xprd,domain->yprd,domain->zprd, in pack_comm_kokkos() 197 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecKokkos_PackCommSelf() 323 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecKokkos_PackCommSelfFused() 471 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecKokkos_PackCommVel() 729 dz = pbc[2]*domain->zprd; in pack_comm() 733 dz = pbc[2]*domain->zprd; in pack_comm() 768 dz = pbc[2]*domain->zprd; in pack_comm_vel() [all …]
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H A D | fix_minimize_kokkos.cpp | 106 auto zprd = domain->zprd; in reset_coords() local 138 if (dz < 0.0) dz += zprd; in reset_coords() 139 else dz -= zprd; in reset_coords() 147 dz += zprd; in reset_coords() 151 dz -= zprd; in reset_coords()
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H A D | atom_vec_sphere_kokkos.cpp | 1059 dz = pbc[2]*domain->zprd; in pack_comm() 1063 dz = pbc[2]*domain->zprd; in pack_comm() 1088 dz = pbc[2]*domain->zprd; in pack_comm() 1092 dz = pbc[2]*domain->zprd; in pack_comm() 1136 dz = pbc[2]*domain->zprd; in pack_comm_vel() 1140 dz = pbc[2]*domain->zprd; in pack_comm_vel() 1201 dz = pbc[2]*domain->zprd; in pack_comm_vel() 1500 dz = pbc[2]*domain->zprd; in pack_border_kokkos() 1570 dz = pbc[2]*domain->zprd; in pack_border() 1694 dz = pbc[2]*domain->zprd; in pack_border_vel_kokkos() [all …]
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H A D | atom_vec_angle_kokkos.cpp | 242 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecAngleKokkos_PackComm() 290 domain->xprd,domain->yprd,domain->zprd, in pack_comm_kokkos() 295 domain->xprd,domain->yprd,domain->zprd, in pack_comm_kokkos() 366 _xprd(xprd),_yprd(yprd),_zprd(zprd), in AtomVecAngleKokkos_PackCommSelf() 529 dz = pbc[2]*domain->zprd; in pack_comm() 533 dz = pbc[2]*domain->zprd; in pack_comm() 568 dz = pbc[2]*domain->zprd; in pack_comm_vel() 572 dz = pbc[2]*domain->zprd; in pack_comm_vel() 740 dz = pbc[2]*domain->zprd; in pack_border_kokkos() 799 dz = pbc[2]*domain->zprd; in pack_border() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/REPLICA/ |
H A D | compute_event_displace.cpp | 104 double zprd = domain->zprd; in compute_scalar() local 116 dz = x[i][2] + zbox*zprd - xevent[i][2]; in compute_scalar() 166 double zprd = domain->zprd; in all_events() local 178 dz = x[i][2] + zbox*zprd - xevent[i][2]; in all_events()
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/dports/science/lammps/lammps-stable_29Sep2021/src/DPD-SMOOTH/ |
H A D | fix_rigid_meso.cpp | 263 double zprd = domain->zprd; in set_xv() local 292 x2 = x[i][2] + zbox*zprd; in set_xv() 296 x2 = x[i][2] + zbox*zprd; in set_xv() 329 x[i][2] += xcm[ibody][2] - zbox*zprd; in set_xv() 333 x[i][2] += xcm[ibody][2] - zbox*zprd; in set_xv() 393 double zprd = domain->zprd; in set_v() local 449 x2 = x[i][2] + zbox*zprd; in set_v() 453 x2 = x[i][2] + zbox*zprd; in set_v()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | domain.cpp | 107 zprd(0.0), in Domain() 293 h[2] = zprd; in set_global_box() 798 else dz -= zprd; in minimum_image() 806 dz += zprd; in minimum_image() 810 dz -= zprd; in minimum_image() 868 delta[2] += zprd; in minimum_image() 977 dz += zprd; in closest_image() 982 dz -= zprd; in closest_image() 988 dz -= zprd; in closest_image() 993 dz += zprd; in closest_image() [all …]
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H A D | compute_displace_atom.cpp | 163 double zprd = domain->zprd; in compute_peratom() local 176 dz = x[i][2] + zbox*zprd - xoriginal[i][2]; in compute_peratom()
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H A D | compute_msd.cpp | 192 double zprd = domain->zprd; in compute_vector() local 208 dz = x[i][2] + zbox*zprd - cm[2] - xoriginal[i][2]; in compute_vector()
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | domain.cpp | 263 h[2] = zprd; in set_global_box() 1000 else dz -= zprd; in minimum_image() 1008 dz += zprd; in minimum_image() 1012 dz -= zprd; in minimum_image() 1077 delta[2] += zprd; in minimum_image() 1081 delta[2] -= zprd; in minimum_image() 1285 dz += zprd; in closest_image() 1290 dz -= zprd; in closest_image() 1296 dz -= zprd; in closest_image() 1301 dz += zprd; in closest_image() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/ |
H A D | pppm_dielectric.cpp | 311 double zprd = prd[2]; in fieldforce_ad() local 315 double hz_inv = nz_pppm/zprd; in fieldforce_ad() 412 double zprd = domain->zprd; in slabcorr() local 442 qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume; in slabcorr() 453 qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0); in slabcorr()
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-COMPUTE/ |
H A D | compute_msd_nongauss.cpp | 64 double zprd = domain->zprd; in compute_vector() local 80 dz = x[i][2] + zbox*zprd - cm[2] - xoriginal[i][2]; in compute_vector()
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-DUMP/ |
H A D | dump_dcd.cpp | 169 dim[5] = domain->zprd; in write_header() 198 double zprd = domain->zprd; in pack() local 212 buf[m++] = x[i][2] + iz * zprd; in pack() 216 buf[m++] = x[i][2] + iz * zprd; in pack()
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/dports/science/lammps/lammps-stable_29Sep2021/tools/ |
H A D | chain.f90 | 11 REAL(KIND=8) :: xprd,yprd,zprd,xboundlo,xboundhi,yboundlo,yboundhi,zboundlo,zboundhi variable 24 IF (z < zboundlo) z = z + zprd 25 IF (z >= zboundhi) z = z - zprd 115 zprd = xprd 141 z2 = zboundlo + random(iseed)*zprd
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/dports/science/lammps/lammps-stable_29Sep2021/src/POEMS/ |
H A D | fix_poems.cpp | 410 double zprd = domain->zprd; in init() local 463 dz = x[i][2] + zbox*zprd - xcm[ibody][2]; in init() 558 dz = x[i][2] + zbox*zprd - xcm[ibody][2]; in init() 591 dz = x[i][2] + zbox*zprd - xcm[ibody][2]; in init() 646 double zprd = domain->zprd; in setup() local 767 double zprd = domain->zprd; in compute_forces_and_torques() local 1332 double zprd = domain->zprd; in set_xv() local 1350 x2 = x[i][2] + zbox*zprd; in set_xv() 1382 x[i][2] += xcm[ibody][2] - zbox*zprd; in set_xv() 1431 double zprd = domain->zprd; in set_v() local [all …]
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/POEMS/ |
H A D | fix_poems.cpp | 536 double zprd = domain->zprd; in init() local 599 dz = x[i][2] + zbox*zprd - xcm[isegment][2]; in init() 711 dz = x[i][2] + zbox*zprd - xcm[isegment][2]; in init() 744 dz = x[i][2] + zbox*zprd - xcm[isegment][2]; in init() 825 double zprd = domain->zprd; in setup() local 975 double zprd = domain->zprd; in post_force() local 1601 double zprd = domain->zprd; in set_xv() local 1619 x2 = x[i][2] + zbox*zprd; in set_xv() 1653 x[i][2] += xcm[isegment][2] - zbox*zprd; in set_xv() 1710 double zprd = domain->zprd; in set_v() local [all …]
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/dports/science/sparta/sparta-20Oct2021/src/KOKKOS/ |
H A D | domain_kokkos.h | 83 xnew[2] += zprd; in collide_kokkos() 87 xnew[2] -= zprd; in collide_kokkos()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
H A D | pppm_cg.cpp | 446 double zprd = prd[2]; in fieldforce_ad() local 450 double hz_inv = nz_pppm/zprd; in fieldforce_ad() 598 const double zprd = domain->zprd; in slabcorr() local 632 qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume; in slabcorr() 644 qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0); in slabcorr()
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H A D | pppm.cpp | 402 double zprd = prd[2]; in setup() local 487 double zprd = prd[2]; in setup_triclinic() local 955 double zprd = domain->zprd; in set_grid_global() local 1113 double zprd = domain->zprd; in compute_df_kspace() local 1261 double zprd = domain->zprd; in newton_raphson_f() local 1300 double zprd = domain->zprd; in final_accuracy() local 2922 double zprd = domain->zprd; in slabcorr() local 2951 qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume; in slabcorr() 2962 qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0); in slabcorr() 3438 double zprd = domain->zprd; in slabcorr_groups() local [all …]
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H A D | ewald.cpp | 151 double zprd = domain->zprd; in init() local 152 double zprd_slab = zprd*slab_volfactor; in init() 164 g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2); in init() 210 double zprd = domain->zprd; in setup() local 215 double zprd_slab = zprd*slab_volfactor; in setup() 273 tmp[2] = kzmax/zprd; in setup() 1174 double zprd = domain->zprd; in slabcorr() local 1203 qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume; in slabcorr() 1214 qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0); in slabcorr() 1383 double zprd = domain->zprd; in slabcorr_groups() local [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/MOLFILE/ |
H A D | dump_molfile.cpp | 185 cell[2] = domain->zprd; in write() 320 double zprd = domain->zprd; in pack() local 335 buf[m++] = x[i][2] + iz * zprd; in pack() 339 buf[m++] = x[i][2] + iz * zprd; in pack()
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-FIX/ |
H A D | fix_tmd.cpp | 394 double x,y,z,xprd,yprd,zprd; in readfile() local 399 xprd = yprd = zprd = -1.0; in readfile() 445 zprd = hi - lo; in readfile() 449 if (xprd >= 0.0 || yprd >= 0.0 || zprd >= 0.0) in readfile() 454 if (xprd < 0.0 || yprd < 0.0 || zprd < 0.0) in readfile() 478 xf[m][2] = z + iz*zprd; in readfile()
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